(2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-(4-propanoylpiperidin-1-yl)propanenitrile

C30H32N2O3 — CID 69134127

IUPAC(2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-(4-propanoylpiperidin-1-yl)propanenitrile
SMILESCCC(=O)C1CCN(C(=O)[C@](C)(C#N)[C@H](c2ccccc2OC)c2cccc3ccccc23)CC1
InChIInChI=1S/C30H32N2O3/c1-4-26(33)22-16-18-32(19-17-22)29(34)30(2,20-31)28(25-13-7-8-15-27(25)35-3)24-14-9-11-21-10-5-6-12-23(21)24/h5-15,22,28H,4,16-19H2,1-3H3/t28-,30+/m0/s1
InChIKeyGDSSGKXCCUIZNR-MFMCTBQISA-N
MW468.60 g/mol
LogP5.73
Rot. Bonds7

About (2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-(4-propanoylpiperidin-1-yl)propanenitrile

(2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-(4-propanoylpiperidin-1-yl)propanenitrile (PubChem CID 69134127) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is (2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-(4-propanoylpiperidin-1-yl)propanenitrile.

Molecular Properties

Compound Name(2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-(4-propanoylpiperidin-1-yl)propanenitrile
PubChem CID69134127
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name(2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-(4-propanoylpiperidin-1-yl)propanenitrile
SMILESCCC(=O)C1CCN(C(=O)[C@](C)(C#N)[C@H](c2ccccc2OC)c2cccc3ccccc23)CC1
InChIInChI=1S/C30H32N2O3/c1-4-26(33)22-16-18-32(19-17-22)29(34)30(2,20-31)28(25-13-7-8-15-27(25)35-3)24-14-9-11-21-10-5-6-12-23(21)24/h5-15,22,28H,4,16-19H2,1-3H3/t28-,30+/m0/s1
InChIKeyGDSSGKXCCUIZNR-MFMCTBQISA-N
XLogP5.73
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-(4-propanoylpiperidin-1-yl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(azetidine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 69133435
(2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropanenitrile
CID 69133546
(2S)-2-(4-cyclohexylpiperazine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 69132956
(3S)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 174500180
(3S)-2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 69133603
2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 11191703
4-[2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoyl]-N-(2-methylphenyl)piperazine-1-carboxamide
CID 69133062
2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-[4-(3-propan-2-ylphenyl)piperazin-1-yl]propanenitrile
CID 69133614
(2S,3S)-2-[4-(2,3-dihydro-1H-inden-4-yl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 11752890
2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanamide
CID 69132844
2-(methoxymethyl)-2-[(2-methoxyphenyl)-naphthalen-1-ylmethyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanenitrile
CID 69133017
(2S)-2-cyano-4-(dimethylamino)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]butanoic acid
CID 69134133

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-(4-propanoylpiperidin-1-yl)propanenitrile?
The IUPAC name of (2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-(4-propanoylpiperidin-1-yl)propanenitrile (CID 69134127) is (2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-(4-propanoylpiperidin-1-yl)propanenitrile.
What is the SMILES notation for (2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-(4-propanoylpiperidin-1-yl)propanenitrile?
The canonical SMILES for (2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-(4-propanoylpiperidin-1-yl)propanenitrile is CCC(=O)C1CCN(C(=O)[C@](C)(C#N)[C@H](c2ccccc2OC)c2cccc3ccccc23)CC1.
What is the InChIKey of (2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-(4-propanoylpiperidin-1-yl)propanenitrile?
The InChIKey is GDSSGKXCCUIZNR-MFMCTBQISA-N. The full InChI is InChI=1S/C30H32N2O3/c1-4-26(33)22-16-18-32(19-17-22)29(34)30(2,20-31)28(25-13-7-8-15-27(25)35-3)24-14-9-11-21-10-5-6-12-23(21)24/h5-15,22,28H,4,16-19H2,1-3H3/t28-,30+/m0/s1.
What are the key properties of (2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-(4-propanoylpiperidin-1-yl)propanenitrile?
(2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-(4-propanoylpiperidin-1-yl)propanenitrile has a molecular weight of 468.60 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-(4-propanoylpiperidin-1-yl)propanenitrile is sourced from PubChem (CID 69134127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).